{"id":285,"date":"2020-11-10T16:43:43","date_gmt":"2020-11-10T08:43:43","guid":{"rendered":"http:\/\/www.sunrise.tw\/?page_id=285"},"modified":"2022-04-28T15:18:35","modified_gmt":"2022-04-28T07:18:35","slug":"new-release","status":"publish","type":"page","link":"https:\/\/www.sunrise.tw\/?page_id=285","title":{"rendered":"AMS\u65b0\u529f\u80fd"},"content":{"rendered":"\n<div class=\"wp-block-getwid-section alignfull\" style=\"margin-top:-30px\"><div class=\"wp-block-getwid-section__wrapper getwid-padding-top-large getwid-padding-bottom-large getwid-padding-left-medium getwid-padding-right-medium\" style=\"min-height:40vh\"><div class=\"wp-block-getwid-section__inner-wrapper\"><div class=\"wp-block-getwid-section__background-holder\"><div class=\"wp-block-getwid-section__background\" style=\"background-image:url('https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/project01.jpg')\"><div class=\"wp-block-getwid-section__background-image-wrapper\"><img class=\"wp-block-getwid-section__background-image\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/project01.jpg\" alt=\"picture-sunrise-background\"\/><\/div><\/div><div class=\"wp-block-getwid-section__foreground\" style=\"opacity:0.65;background-color:#31356b\"><\/div><\/div><div class=\"wp-block-getwid-section__content\"><div class=\"wp-block-getwid-section__inner-content\">\n<div class=\"wp-block-getwid-advanced-heading\" style=\"margin-bottom:30px;margin-top:10px\"><h2 class=\"wp-block-getwid-advanced-heading__content has-text-color\" style=\"text-align:left;color:#ffffff\">AMSTERDAM MODELING SUITE \u65b0\u529f\u80fd<\/h2><\/div>\n<\/div><\/div><\/div><\/div><\/div>\n\n\n\n<div class=\"wp-container-4 wp-block-columns\">\n<div class=\"wp-container-3 wp-block-column\">\n<div class=\"wp-container-2 wp-block-columns\">\n<div class=\"wp-container-1 wp-block-column\">\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><img loading=\"lazy\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-adf.png\" alt=\"AMS\u7522\u54c1\u529f\u80fd-ADF\" class=\"wp-image-541\" width=\"222\" height=\"93\" srcset=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-adf.png 443w, https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-adf-300x125.png 300w\" sizes=\"(max-width: 222px) 100vw, 222px\" \/><\/figure><\/div>\n\n\n<style id=\"kb-spacer_6adca1-47\">.wp-block-kadence-spacer.kt-block-spacer-_6adca1-47 .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_6adca1-47 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_6adca1-47\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n<style id=\"kb-advancedbtn_5ff0ff-c8\">.kt-btns_5ff0ff-c8 .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_5ff0ff-c8 .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_5ff0ff-c8 .kt-btn-wrap-0 .kt-button{border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_5ff0ff-c8 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_5ff0ff-c8 .kt-btn-wrap-0 .kt-button:focus{border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_5ff0ff-c8 .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_5ff0ff-c8 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_5ff0ff-c8 .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_5ff0ff-c8 kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/ADF\/General\/Release.html\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">ADF<\/span><\/a><\/div><\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n<div class=\"wp-container-20 wp-block-columns\">\n<div class=\"wp-container-19 wp-block-column\"><style id=\"kb-tabs_7c559b-9d\">.kt-tabs-id_7c559b-9d > .kt-tabs-content-wrap > .wp-block-kadence-tab {border-width:3px 0px 0px 0px;border-color:#22336c;background:#ffffff;}.wp-block-kadence-tabs .kt-tabs-id_7c559b-9d > .kt-tabs-title-list li {margin:0px 8px 0px 0px;}.wp-block-kadence-tabs .kt-tabs-id_7c559b-9d > .kt-tabs-title-list li .kt-tab-title, .wp-block-kadence-tabs .kt-tabs-id_7c559b-9d > .kt-tabs-content-wrap > .kt-tabs-accordion-title .kt-tab-title {font-size:1.1em;line-height:1.4em;border-width:0px 0px 0px 0px ;border-radius:4px 4px 0px 0px ;padding:8px 20px 8px 20px ;border-color:#eeeeee;color:#fff;background:#c7c7c7;}.wp-block-kadence-tabs .kt-tabs-id_7c559b-9d > .kt-tabs-title-list li .kt-tab-title:hover, .wp-block-kadence-tabs .kt-tabs-id_7c559b-9d > .kt-tabs-content-wrap > .kt-tabs-accordion-title .kt-tab-title:hover {border-color:#eeeeee;color:#22336c;background:#e2e2e2;}.wp-block-kadence-tabs .kt-tabs-id_7c559b-9d > .kt-tabs-title-list li.kt-tab-title-active .kt-tab-title, .wp-block-kadence-tabs .kt-tabs-id_7c559b-9d > .kt-tabs-content-wrap > .kt-tabs-accordion-title.kt-tab-title-active .kt-tab-title  {border-color:#eeeeee;color:#ffffff;background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-tabs alignnone\"><div class=\"kt-tabs-wrap kt-tabs-id_7c559b-9d kt-tabs-has-2-tabs kt-active-tab-1 kt-tabs-layout-tabs kt-tabs-tablet-layout-inherit kt-tabs-mobile-layout-inherit kt-tab-alignment-left \" style=\"max-width:none\"><ul class=\"kt-tabs-title-list\"><li id=\"tab-modelhamiltonians\" class=\"kt-title-item kt-title-item-1 kt-tabs-svg-show-always kt-tabs-icon-side-right kt-tab-title-active\"><a href=\"#tab-modelhamiltonians\" data-tab=\"1\" class=\"kt-tab-title kt-tab-title-1 \"><span class=\"kt-title-text\">Model Hamiltonians<\/span><\/a><\/li><li id=\"tab-many-bodyperturbationtheory\" class=\"kt-title-item kt-title-item-2 kt-tabs-svg-show-always kt-tabs-icon-side-right kt-tab-title-inactive\"><a href=\"#tab-many-bodyperturbationtheory\" data-tab=\"2\" class=\"kt-tab-title kt-tab-title-2 \"><span class=\"kt-title-text\">Many-Body Perturbation Theory<\/span><\/a><\/li><\/ul><div class=\"kt-tabs-content-wrap\">\n<div class=\"wp-block-kadence-tab kt-tab-inner-content kt-inner-tab-1 kt-inner-tab_da5e86-31\"><div class=\"kt-tab-inner-content-inner\">\n<ul><li>\u6975\u5316\u6a21\u578b: QM\/FQ Quantum Mechanics\/Fluctuating Charges (\u9069\u7528\u65bc\u6eb6\u6db2\u6a21\u578b)<ul><li>\u64f4\u5c55\u81f3fluctuating dipoles (QM \/FQF\u03bc)<\/li><li>FQF\u03bc\u642d\u914dFrozen Density Embedding (FDE)<\/li><\/ul><\/li><li>\u6539\u55843D-RISM\u6a21\u578b<\/li><li>IQA Interacting Quantum Atoms<ul><li>\u8003\u616e\u5206\u5b50\u9593\u4ea4\u4e92\u9805<\/li><li>\u6b64\u90e8\u5206\u8a08\u7b97\u7a0b\u5f0f\u78bc\u91cd\u65b0\u64b0\u5beb\u4e26\u53ef\u4ee5\u5e73\u884c\u5316\u904b\u7b97<\/li><\/ul><\/li><li>MP2 \u53ca double hybrid\u6cdb\u51fd\u652f\u63f4spin-orbit coupling\u8a08\u7b97<\/li><\/ul>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-kadence-tab kt-tab-inner-content kt-inner-tab-2 kt-inner-tab_1ab0c5-f3\"><div class=\"kt-tab-inner-content-inner\">\n<ul><li>quasiparticle self-consistent GW: qsGW<\/li><li>second-order self-energy GW: G3W2<\/li><li>improvements in stability of the MBPT results especially for larger basis sets<\/li><li>\u6539\u5584MBPT\u7d50\u679c\u7684\u7a69\u5b9a\u6027 (\u5c24\u5176\u662f\u91dd\u5c0dlarger basis-sets)<\/li><\/ul>\n<\/div><\/div>\n<\/div><\/div><\/div>\n\n\n<style id=\"kb-spacer_ad3fe4-56\">.wp-block-kadence-spacer.kt-block-spacer-_ad3fe4-56 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_ad3fe4-56\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:60px\"><hr class=\"kt-divider\" style=\"border-top-color:rgba(238, 238, 238, 1);border-top-width:1px;width:80%;border-top-style:solid\"\/><\/div><\/div>\n\n\n\n<div class=\"wp-container-6 wp-block-columns\">\n<div class=\"wp-container-5 wp-block-column\">\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><img loading=\"lazy\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-band.png\" alt=\"AMS\u7522\u54c1\u529f\u80fd-Band\" class=\"wp-image-540\" width=\"332\" height=\"139\" srcset=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-band.png 443w, https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-band-300x125.png 300w\" sizes=\"(max-width: 332px) 100vw, 332px\" \/><\/figure><\/div>\n<\/div>\n<\/div>\n\n\n<style id=\"kb-spacer_40f2a7-72\">.wp-block-kadence-spacer.kt-block-spacer-_40f2a7-72 .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_40f2a7-72 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_40f2a7-72\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n<style id=\"kb-advancedbtn_d191fc-93\">.kt-btns_d191fc-93 .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_d191fc-93 .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_d191fc-93 .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_d191fc-93 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_d191fc-93 .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_d191fc-93 .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_d191fc-93 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_d191fc-93 .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_d191fc-93 kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/BAND\/General\/New_in_BAND.html\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">BAND<\/span><\/a><\/div><\/div>\n\n\n<style id=\"kb-spacer_537e6f-79\">.wp-block-kadence-spacer.kt-block-spacer-_537e6f-79 .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_537e6f-79 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_537e6f-79\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n\n<ul><li>Mulliken analysis (\u5305\u542bPDOS): \u8003\u616espin-orbit coupling<\/li><li>Alternative elements \/ Virtual crystal approximation\uff1a\u5141\u8bb8\u5b9a\u7fa9\u7279\u5b9a\u539f\u5b50\u4f4d\u7f6e\u4ee5\u4e00\u5b9a\u6bd4\u4f8b\u647b\u96dc(model impurities, fractional site occupancies)<\/li><li>\u96fb\u5b50\u80fd\u91cf\u5bc6\u5ea6\u51fd\u6578<\/li><li>\u8cbb\u7c73\u9762 (Fermi surface)\u5716\u5f62\u5316\u986f\u793a<\/li><\/ul>\n\n\n<style id=\"kb-spacer_4fe742-7b\">.wp-block-kadence-spacer.kt-block-spacer-_4fe742-7b .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_4fe742-7b\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:60px\"><hr class=\"kt-divider\" style=\"border-top-color:rgba(238, 238, 238, 1);border-top-width:1px;width:80%;border-top-style:solid\"\/><\/div><\/div>\n\n\n\n<div class=\"wp-container-8 wp-block-columns\">\n<div class=\"wp-container-7 wp-block-column\">\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><img loading=\"lazy\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-cosmo-rs.png\" alt=\"AMS\u7522\u54c1\u529f\u80fd-COSMO-RS\" class=\"wp-image-539\" width=\"332\" height=\"139\" srcset=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-cosmo-rs.png 443w, https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-cosmo-rs-300x125.png 300w\" sizes=\"(max-width: 332px) 100vw, 332px\" \/><\/figure><\/div>\n<\/div>\n<\/div>\n\n\n<style id=\"kb-spacer_46be01-0e\">.wp-block-kadence-spacer.kt-block-spacer-_46be01-0e .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_46be01-0e .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_46be01-0e\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n<style id=\"kb-advancedbtn_b55226-a9\">.kt-btns_b55226-a9 .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_b55226-a9 .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_b55226-a9 .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_b55226-a9 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_b55226-a9 .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_b55226-a9 .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_b55226-a9 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_b55226-a9 .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_b55226-a9 kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/COSMO-RS\/General.html#release-2022-1\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">COSMO-RS<\/span><\/a><\/div><\/div>\n\n\n<style id=\"kb-spacer_62b219-43\">.wp-block-kadence-spacer.kt-block-spacer-_62b219-43 .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_62b219-43 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_62b219-43\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n\n<ul><li>\u65b0\u589ePitzer-Debye-H\u00fcckel long-range electrostatic correction<\/li><\/ul>\n\n\n<style id=\"kb-spacer_23596a-a4\">.wp-block-kadence-spacer.kt-block-spacer-_23596a-a4 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_23596a-a4\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:60px\"><hr class=\"kt-divider\" style=\"border-top-color:rgba(238, 238, 238, 1);border-top-width:1px;width:80%;border-top-style:solid\"\/><\/div><\/div>\n\n\n\n<div class=\"wp-container-10 wp-block-columns\">\n<div class=\"wp-container-9 wp-block-column\">\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><img loading=\"lazy\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-dftb.png\" alt=\"AMS\u7522\u54c1\u529f\u80fd-DFTB\" class=\"wp-image-538\" width=\"332\" height=\"139\" srcset=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-dftb.png 443w, https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/icon-dftb-300x125.png 300w\" sizes=\"(max-width: 332px) 100vw, 332px\" \/><\/figure><\/div>\n<\/div>\n<\/div>\n\n\n<style id=\"kb-spacer_ec145b-b7\">.wp-block-kadence-spacer.kt-block-spacer-_ec145b-b7 .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_ec145b-b7 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_ec145b-b7\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n<style id=\"kb-advancedbtn_5b644b-b0\">.kt-btns_5b644b-b0 .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_5b644b-b0 .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_5b644b-b0 .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_5b644b-b0 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_5b644b-b0 .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_5b644b-b0 .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_5b644b-b0 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_5b644b-b0 .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_5b644b-b0 kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/DFTB\/General.html#new-in-dftb2022-1\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">DFTB<\/span><\/a><\/div><\/div>\n\n\n<style id=\"kb-spacer_503e09-8b\">.wp-block-kadence-spacer.kt-block-spacer-_503e09-8b .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_503e09-8b .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_503e09-8b\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n\n<ul><li>Fragment orbital analysis<\/li><li>Charge transport (transfer integrals)<\/li><\/ul>\n\n\n<style id=\"kb-spacer_352466-9c\">.wp-block-kadence-spacer.kt-block-spacer-_352466-9c .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_352466-9c\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:60px\"><hr class=\"kt-divider\" style=\"border-top-color:rgba(238, 238, 238, 1);border-top-width:1px;width:80%;border-top-style:solid\"\/><\/div><\/div>\n\n\n\n<div class=\"wp-container-12 wp-block-columns\">\n<div class=\"wp-container-11 wp-block-column\">\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><img loading=\"lazy\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2022\/04\/ML-potential.png\" alt=\"\" class=\"wp-image-1736\" width=\"451\" height=\"68\"\/><\/figure><\/div>\n<\/div>\n<\/div>\n\n\n<style id=\"kb-spacer_9881ff-54\">.wp-block-kadence-spacer.kt-block-spacer-_9881ff-54 .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_9881ff-54 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_9881ff-54\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n<style id=\"kb-advancedbtn_f81498-8c\">.kt-btns_f81498-8c .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_f81498-8c .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_f81498-8c .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_f81498-8c .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_f81498-8c .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_f81498-8c .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_f81498-8c .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_f81498-8c .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_f81498-8c kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/MLPotential\/index.html\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">ML Potential (NEW!)<\/span><\/a><\/div><\/div>\n\n\n<style id=\"kb-spacer_070777-de\">.wp-block-kadence-spacer.kt-block-spacer-_070777-de .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_070777-de .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_070777-de\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n\n<ul><li>\u65b0\u589eML potential\u6a21\u7d44: \u4e3b\u8981\u5229\u7528\u4e0d\u540c\u985e\u578b\u7684\u6a5f\u5668\u5b78\u7fd2\u65b9\u6cd5 (Machine learning potential)\u53bb\u8a08\u7b97\u4f4d\u80fd\u9762 (potential energy surface)\uff0c\u53ef\u9078\u7528\u7684\u6a21\u578b\u6709ANI-2x\u3001 ANI-1ccx\u3001ANI-1x<\/li><\/ul>\n\n\n<style id=\"kb-spacer_669c30-47\">.wp-block-kadence-spacer.kt-block-spacer-_669c30-47 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_669c30-47\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:60px\"><hr class=\"kt-divider\" style=\"border-top-color:rgba(238, 238, 238, 1);border-top-width:1px;width:80%;border-top-style:solid\"\/><\/div><\/div>\n\n\n\n<div class=\"wp-container-14 wp-block-columns\">\n<div class=\"wp-container-13 wp-block-column\">\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><img loading=\"lazy\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2022\/04\/Forcefield.png\" alt=\"\" class=\"wp-image-1737\" width=\"401\" height=\"64\"\/><\/figure><\/div>\n<\/div>\n<\/div>\n\n\n<style id=\"kb-spacer_c8d44b-5a\">.wp-block-kadence-spacer.kt-block-spacer-_c8d44b-5a .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_c8d44b-5a .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_c8d44b-5a\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n<style id=\"kb-advancedbtn_ebf05f-89\">.kt-btns_ebf05f-89 .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_ebf05f-89 .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_ebf05f-89 .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_ebf05f-89 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_ebf05f-89 .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_ebf05f-89 .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_ebf05f-89 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_ebf05f-89 .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_ebf05f-89 kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/ForceField\/Introduction.html#what-s-new-in-forcefield-2022\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">Forcefield (NEW!)<\/span><\/a><\/div><\/div>\n\n\n<style id=\"kb-spacer_441461-e3\">.wp-block-kadence-spacer.kt-block-spacer-_441461-e3 .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_441461-e3 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_441461-e3\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n\n<ul><li>\u6975\u5316\u529b\u5834: \u65b0\u589eAPPLE&amp;P polarizable force field\uff0c\u7528\u65bc\u9ad8\u5206\u5b50\u3001\u96fb\u89e3\u6db2\u3001\u96e2\u5b50\u6db2\u9ad4\u3001\u80fd\u6e90\u6750\u6599<\/li><li>\u65b0\u589eGFN-FF force field<\/li><\/ul>\n\n\n<style id=\"kb-spacer_3f408d-c7\">.wp-block-kadence-spacer.kt-block-spacer-_3f408d-c7 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_3f408d-c7\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:60px\"><hr class=\"kt-divider\" style=\"border-top-color:rgba(238, 238, 238, 1);border-top-width:1px;width:80%;border-top-style:solid\"\/><\/div><\/div>\n\n\n\n<div class=\"wp-container-16 wp-block-columns\">\n<div class=\"wp-container-15 wp-block-column\">\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><img loading=\"lazy\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2022\/04\/ParAMS.png\" alt=\"\" class=\"wp-image-1738\" width=\"273\" height=\"70\"\/><\/figure><\/div>\n<\/div>\n<\/div>\n\n\n<style id=\"kb-spacer_b03b70-9c\">.wp-block-kadence-spacer.kt-block-spacer-_b03b70-9c .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_b03b70-9c .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_b03b70-9c\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n<style id=\"kb-tabs_a6b09c-fc\">.kt-tabs-id_a6b09c-fc > .kt-tabs-content-wrap > .wp-block-kadence-tab {border-width:3px 0px 0px 0px;padding:20px 20px 20px 20px;border-color:#22336c;background:#ffffff;}.wp-block-kadence-tabs .kt-tabs-id_a6b09c-fc > .kt-tabs-title-list li {margin:0px 8px 0px 0px;}.wp-block-kadence-tabs .kt-tabs-id_a6b09c-fc > .kt-tabs-title-list li .kt-tab-title, .wp-block-kadence-tabs .kt-tabs-id_a6b09c-fc > .kt-tabs-content-wrap > .kt-tabs-accordion-title .kt-tab-title {font-size:1.1em;line-height:1.4em;border-width:0px 0px 0px 0px ;border-radius:4px 4px 0px 0px ;padding:8px 20px 8px 20px ;border-color:#eeeeee;color:#fff;background:#c7c7c7;}.wp-block-kadence-tabs .kt-tabs-id_a6b09c-fc > .kt-tabs-title-list li .kt-tab-title:hover, .wp-block-kadence-tabs .kt-tabs-id_a6b09c-fc > .kt-tabs-content-wrap > .kt-tabs-accordion-title .kt-tab-title:hover {border-color:#eeeeee;color:#22336c;background:#e2e2e2;}.wp-block-kadence-tabs .kt-tabs-id_a6b09c-fc > .kt-tabs-title-list li.kt-tab-title-active .kt-tab-title, .wp-block-kadence-tabs .kt-tabs-id_a6b09c-fc > .kt-tabs-content-wrap > .kt-tabs-accordion-title.kt-tab-title-active .kt-tab-title  {border-color:#eeeeee;color:#ffffff;background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-tabs alignnone\"><div class=\"kt-tabs-wrap kt-tabs-id_a6b09c-fc kt-tabs-has-6-tabs kt-active-tab-1 kt-tabs-layout-tabs kt-tabs-tablet-layout-inherit kt-tabs-mobile-layout-inherit kt-tab-alignment-left \" style=\"max-width:none\"><ul class=\"kt-tabs-title-list\"><li id=\"tab-advanceworkflownew\" class=\"kt-title-item kt-title-item-1 kt-tabs-svg-show-always kt-tabs-icon-side-right kt-tab-title-active\"><a href=\"#tab-advanceworkflownew\" data-tab=\"1\" class=\"kt-tab-title kt-tab-title-1 \"><span class=\"kt-title-text\">AdvanceWorkFlow (NEW!)<\/span><\/a><\/li><li id=\"tab-params\" class=\"kt-title-item kt-title-item-2 kt-tabs-svg-show-always kt-tabs-icon-side-right kt-tab-title-inactive\"><a href=\"#tab-params\" data-tab=\"2\" class=\"kt-tab-title kt-tab-title-2 \"><span class=\"kt-title-text\">ParAMS<\/span><\/a><\/li><li id=\"tab-chemtrayzer20\" class=\"kt-title-item kt-title-item-3 kt-tabs-svg-show-always kt-tabs-icon-side-right kt-tab-title-inactive\"><a href=\"#tab-chemtrayzer20\" data-tab=\"3\" class=\"kt-tab-title kt-tab-title-3 \"><span class=\"kt-title-text\">ChemTraYzer 2.0<\/span><\/a><\/li><li id=\"tab-oledworkflows\" class=\"kt-title-item kt-title-item-4 kt-tabs-svg-show-always kt-tabs-icon-side-right kt-tab-title-inactive\"><a href=\"#tab-oledworkflows\" data-tab=\"4\" class=\"kt-tab-title kt-tab-title-4 \"><span class=\"kt-title-text\">OLED workflows<\/span><\/a><\/li><li id=\"tab-ace-reactionalphareleased\" class=\"kt-title-item kt-title-item-5 kt-tabs-svg-show-always kt-tabs-icon-side-right kt-tab-title-inactive\"><a href=\"#tab-ace-reactionalphareleased\" data-tab=\"5\" class=\"kt-tab-title kt-tab-title-5 \"><span class=\"kt-title-text\">ACE-Reaction (alpha released)<\/span><\/a><\/li><li id=\"tab-microkinetics\" class=\"kt-title-item kt-title-item-6 kt-tabs-svg-show-always kt-tabs-icon-side-right kt-tab-title-inactive\"><a href=\"#tab-microkinetics\" data-tab=\"6\" class=\"kt-tab-title kt-tab-title-6 \"><span class=\"kt-title-text\">Microkinetics<\/span><\/a><\/li><\/ul><div class=\"kt-tabs-content-wrap\">\n<div class=\"wp-block-kadence-tab kt-tab-inner-content kt-inner-tab-1 kt-inner-tab_59ca8f-89\"><div class=\"kt-tab-inner-content-inner\">\n<ul><li>\u5305\u542bParAMS, ChemTraYzer2, OLED tools, ACE-Reaction, microkinetics<\/li><\/ul>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-kadence-tab kt-tab-inner-content kt-inner-tab-2 kt-inner-tab_4c47b4-8d\"><div class=\"kt-tab-inner-content-inner\"><style id=\"kb-advancedbtn_016f25-f1\">.kt-btns_016f25-f1 .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_016f25-f1 .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_016f25-f1 .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_016f25-f1 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_016f25-f1 .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_016f25-f1 .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_016f25-f1 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_016f25-f1 .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_016f25-f1 kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/params\/general.html#what-s-new-in-params-2022\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">ParAMS<\/span><\/a><\/div><\/div>\n\n\n<style id=\"kb-spacer_9ab6a1-86\">.wp-block-kadence-spacer.kt-block-spacer-_9ab6a1-86 .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_9ab6a1-86 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_9ab6a1-86\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n\n<ul><li>\u65b0\u589eParAMS GUI\uff0c\u7528\u4f86\u53d6\u4ee3\u7528\u4f86\u8a13\u7df4\u53cd\u61c9\u529b\u5834 (reactive force-field)\u53c3\u6578\u7684AMStrain\u6a21\u7d44<\/li><li>\u4f7f\u7528\u6a21\u7d44\u9700\u8981license<\/li><li>\u652f\u63f4\u9a57\u8b49\u96c6 (validation set)<\/li><li>\u652f\u63f4\u8b80\u53d6VASP OUTCAR\u6587\u4ef6\u4ee5\u53caQuantum ESPRESSO .out \u6587\u4ef6<\/li><li>\u53c3\u6578\u8a2d\u5b9a\u53ef\u88ab\u5b58\u53d6\u70bayaml\u683c\u5f0f<\/li><li>\u8a13\u7df4DFTB\u53caReaxff\u53c3\u6578<\/li><\/ul>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-kadence-tab kt-tab-inner-content kt-inner-tab-3 kt-inner-tab_10458a-5e\"><div class=\"kt-tab-inner-content-inner\"><style id=\"kb-advancedbtn_0c6d0f-61\">.kt-btns_0c6d0f-61 .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_0c6d0f-61 .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_0c6d0f-61 .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_0c6d0f-61 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_0c6d0f-61 .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_0c6d0f-61 .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_0c6d0f-61 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_0c6d0f-61 .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_0c6d0f-61 kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/AMS\/Utilities\/ChemTraYzer2.html\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">ChemTraYzer 2.0<\/span><\/a><\/div><\/div>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-kadence-tab kt-tab-inner-content kt-inner-tab-4 kt-inner-tab_8f644d-6a\"><div class=\"kt-tab-inner-content-inner\"><style id=\"kb-advancedbtn_ccb6fd-ed\">.kt-btns_ccb6fd-ed .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_ccb6fd-ed .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_ccb6fd-ed .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_ccb6fd-ed .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_ccb6fd-ed .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_ccb6fd-ed .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_ccb6fd-ed .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_ccb6fd-ed .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_ccb6fd-ed kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/AMS\/Utilities\/OLEDWorkflows.html\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">OLED workflows<\/span><\/a><\/div><\/div>\n\n\n<style id=\"kb-spacer_1773e4-ff\">.wp-block-kadence-spacer.kt-block-spacer-_1773e4-ff .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_1773e4-ff .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_1773e4-ff\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n\n<ul><li>OLED\u7684\u591a\u5c3a\u5ea6\u6a21\u64ec\u5efa\u6a21\u53ca\u8a08\u7b97\u8584\u819c\u5167\u5206\u5b50\u7684\u6e38\u96e2\u80fd\u3001\u588a\u5b50\u89aa\u548c\u529b\u3001\u5076\u6975\u77e9\u3002<\/li><\/ul>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-kadence-tab kt-tab-inner-content kt-inner-tab-5 kt-inner-tab_2fa725-a7\"><div class=\"kt-tab-inner-content-inner\"><style id=\"kb-advancedbtn_488a04-7e\">.kt-btns_488a04-7e .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_488a04-7e .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_488a04-7e .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_488a04-7e .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_488a04-7e .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_488a04-7e .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_488a04-7e .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_488a04-7e .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_488a04-7e kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/acerxn\/index.html\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">ACE-Reaction (alpha released)<\/span><\/a><\/div><\/div>\n\n\n<style id=\"kb-spacer_c66a47-c4\">.wp-block-kadence-spacer.kt-block-spacer-_c66a47-c4 .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_c66a47-c4 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_c66a47-c4\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n\n<ul><li>\u751f\u6210\u53cd\u61c9\u7db2\u7d61<\/li><\/ul>\n\n\n\n<p><\/p>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-kadence-tab kt-tab-inner-content kt-inner-tab-6 kt-inner-tab_8f2332-96\"><div class=\"kt-tab-inner-content-inner\"><style id=\"kb-advancedbtn_de7c3a-b6\">.kt-btns_de7c3a-b6 .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_de7c3a-b6 .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_de7c3a-b6 .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_de7c3a-b6 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_de7c3a-b6 .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_de7c3a-b6 .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_de7c3a-b6 .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_de7c3a-b6 .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_de7c3a-b6 kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/Tutorials\/Kinetics\/AMSkineticsMKMCXXCOOxidation.html\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">Microkinetics<\/span><\/a><\/div><\/div>\n<\/div><\/div>\n<\/div><\/div><\/div>\n\n\n<style id=\"kb-spacer_e0e4e6-29\">.wp-block-kadence-spacer.kt-block-spacer-_e0e4e6-29 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_e0e4e6-29\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:60px\"><hr class=\"kt-divider\" style=\"border-top-color:rgba(238, 238, 238, 1);border-top-width:1px;width:80%;border-top-style:solid\"\/><\/div><\/div>\n\n\n\n<div class=\"wp-container-18 wp-block-columns\">\n<div class=\"wp-container-17 wp-block-column\">\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><img loading=\"lazy\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2022\/04\/AMS-driver.png\" alt=\"\" class=\"wp-image-1739\" width=\"502\" height=\"77\"\/><\/figure><\/div>\n<\/div>\n<\/div>\n\n\n<style id=\"kb-spacer_3c2f51-df\">.wp-block-kadence-spacer.kt-block-spacer-_3c2f51-df .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_3c2f51-df .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_3c2f51-df\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n<style id=\"kb-tabs_2d2317-a3\">.kt-tabs-id_2d2317-a3 > .kt-tabs-content-wrap > .wp-block-kadence-tab {border-width:3px 0px 0px 0px;padding:20px 20px 20px 20px;border-color:#22336c;background:#ffffff;}.wp-block-kadence-tabs .kt-tabs-id_2d2317-a3 > .kt-tabs-title-list li {margin:0px 8px 0px 0px;}.wp-block-kadence-tabs .kt-tabs-id_2d2317-a3 > .kt-tabs-title-list li .kt-tab-title, .wp-block-kadence-tabs .kt-tabs-id_2d2317-a3 > .kt-tabs-content-wrap > .kt-tabs-accordion-title .kt-tab-title {font-size:1.1em;line-height:1.4em;border-width:0px 0px 0px 0px ;border-radius:4px 4px 0px 0px ;padding:8px 20px 8px 20px ;border-color:#eeeeee;color:#fff;background:#c7c7c7;}.wp-block-kadence-tabs .kt-tabs-id_2d2317-a3 > .kt-tabs-title-list li .kt-tab-title:hover, .wp-block-kadence-tabs .kt-tabs-id_2d2317-a3 > .kt-tabs-content-wrap > .kt-tabs-accordion-title .kt-tab-title:hover {border-color:#eeeeee;color:#22336c;background:#e2e2e2;}.wp-block-kadence-tabs .kt-tabs-id_2d2317-a3 > .kt-tabs-title-list li.kt-tab-title-active .kt-tab-title, .wp-block-kadence-tabs .kt-tabs-id_2d2317-a3 > .kt-tabs-content-wrap > .kt-tabs-accordion-title.kt-tab-title-active .kt-tab-title  {border-color:#eeeeee;color:#ffffff;background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-tabs alignnone\"><div class=\"kt-tabs-wrap kt-tabs-id_2d2317-a3 kt-tabs-has-2-tabs kt-active-tab-1 kt-tabs-layout-tabs kt-tabs-tablet-layout-inherit kt-tabs-mobile-layout-inherit kt-tab-alignment-left \" style=\"max-width:none\"><ul class=\"kt-tabs-title-list\"><li id=\"tab-amsdrive\" class=\"kt-title-item kt-title-item-1 kt-tabs-svg-show-always kt-tabs-icon-side-right kt-tab-title-active\"><a href=\"#tab-amsdrive\" data-tab=\"1\" class=\"kt-tab-title kt-tab-title-1 \"><span class=\"kt-title-text\">AMS drive<\/span><\/a><\/li><li id=\"tab-\" class=\"kt-title-item kt-title-item-2 kt-tabs-svg-show-always kt-tabs-icon-side-right kt-tab-title-inactive\"><a href=\"#tab-\" data-tab=\"2\" class=\"kt-tab-title kt-tab-title-2 \"><span class=\"kt-title-text\">\u5176\u4ed6\u66f4\u65b0<\/span><\/a><\/li><\/ul><div class=\"kt-tabs-content-wrap\">\n<div class=\"wp-block-kadence-tab kt-tab-inner-content kt-inner-tab-1 kt-inner-tab_e4ff92-81\"><div class=\"kt-tab-inner-content-inner\"><style id=\"kb-advancedbtn_a501f0-0e\">.kt-btns_a501f0-0e .kt-btn-wrap-0{margin-right:5px;}.rtl .kt-btns_a501f0-0e .kt-btn-wrap-0{margin-left:5px;margin-right:0px;}.wp-block-kadence-advancedbtn.kt-btns_a501f0-0e .kt-btn-wrap-0 .kt-button{color:#22336c;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_a501f0-0e .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_a501f0-0e .kt-btn-wrap-0 .kt-button:focus{color:#ffffff;border-color:#22336c;}.wp-block-kadence-advancedbtn.kt-btns_a501f0-0e .kt-btn-wrap-0 .kt-button::before{display:none;}.wp-block-kadence-advancedbtn.kt-btns_a501f0-0e .kt-btn-wrap-0 .kt-button:hover, .wp-block-kadence-advancedbtn.kt-btns_a501f0-0e .kt-btn-wrap-0 .kt-button:focus{background:#22336c;}<\/style>\n<div class=\"wp-block-kadence-advancedbtn kt-btn-align-center kt-btn-tablet-align-inherit kt-btn-mobile-align-inherit kt-btns-wrap kt-btns_a501f0-0e kt-force-btn-fullwidth\"><div class=\"kt-btn-wrap kt-btn-wrap-0\"><a class=\"kt-button button kt-btn-0-action kt-btn-size-small kt-btn-style-basic kt-btn-svg-show-always kt-btn-has-text-true kt-btn-has-svg-false\" href=\"https:\/\/www.scm.com\/doc\/AMS\/General.html#what-s-new-in-the-ams-driver\" target=\"_blank\" rel=\"noreferrer noopener\"><span class=\"kt-btn-inner-text\">AMS driver<\/span><\/a><\/div><\/div>\n\n\n<style id=\"kb-spacer_ba58c7-f9\">.wp-block-kadence-spacer.kt-block-spacer-_ba58c7-f9 .kt-block-spacer{height:20px;}.wp-block-kadence-spacer.kt-block-spacer-_ba58c7-f9 .kt-divider{width:80%;}<\/style>\n<div class=\"wp-block-kadence-spacer aligncenter kt-block-spacer-_ba58c7-f9\"><div class=\"kt-block-spacer kt-block-spacer-halign-center\" style=\"height:20px\"><\/div><\/div>\n\n\n\n<ul><li>ALD\u3001CVD\u3001\u8755\u523b: \u8a08\u7b97\u652f\u63f4\u5229\u7528Rattle\/Shake\u65b9\u6cd5\u8a08\u7b97\u7d04\u675f\u5206\u5b50\u52d5\u529b\u5b78\u6a21\u64ec (constrained molecular dynamics )<\/li><li>FIRE\u512a\u5316\u5668(optimizer)\u652f\u63f4\u8ddd\u96e2\u7d04\u675f(distance constraints)\u8a08\u7b97<\/li><li>PES scan:\u5141\u8a31\u6383\u63cf\u6676\u683c\u7684\u81ea\u7531\u5ea6<\/li><li>The molecule gun: \u652f\u63f4\u5229\u7528MoleFraction\u95dc\u9375\u5b57\u9032\u884c\u6301\u7e8c\u5c0d\u7cfb\u7d71\u63d0\u4f9b\u5206\u5b50\u6df7\u5408\u7269\u8a08\u7b97<\/li><li>PES exploration: \u652f\u63f4\u7814\u7a76\u5438\u9644\u7a0b\u5e8f\u7684\u80fd\u91cf\u968e\u7d1a\u5716(energy landscape)\u770b\u5230\u788e\u7247\u614b(fragmented states )<\/li><li>\u6539\u5584 Franck-Condon factors\u8a08\u7b97\u7684\u7cbe\u6e96\u5ea6\u3001\u901f\u5ea6\u53ca\u8a18\u61b6\u9ad4\u8981\u6c42<\/li><li>\u8ecc\u8de1\u6a94\u6027\u8cea\u5206\u6790\u65b0\u589e: \u5747\u65b9\u4f4d\u79fb (MSD)\u3001\u9ecf\u5ea6<\/li><li>\u6469\u64e6\u5b78\u6027\u8cea(\u526a\u5207\u61c9\u529b):\u76ee\u524d\u53ea\u652f\u63f4\u547d\u4ee4\u5217\u6a21\u5f0f<\/li><\/ul>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-kadence-tab kt-tab-inner-content kt-inner-tab-2 kt-inner-tab_e2dc15-17\"><div class=\"kt-tab-inner-content-inner\">\n<ul><li>Conformer module: \u65b0\u589eCREST conformer generation (Python)<\/li><li>Quantum ESPRESSO: \u66f4\u65b0\u81f37.0\u7248\u672c<\/li><li>Zacros<\/li><\/ul>\n<\/div><\/div>\n<\/div><\/div><\/div>\n\n\n\n<p><\/p>\n<\/div>\n<\/div>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Mulliken analysis (\u5305 &hellip; <a class=\"kt-excerpt-readmore more-link\" href=\"https:\/\/www.sunrise.tw\/?page_id=285\">Read More<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"template-blog.php","meta":{"kt_blocks_editor_width":""},"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v19.10 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\r\n<title>AMSTERDAM MODELING SUITE \u65b0\u529f\u80fd\u4ecb\u7d39 | \u751f\u840aSunrise<\/title>\r\n<meta name=\"description\" content=\"\u5c08\u696d\u7684\u5316\u5b78\u53ca\u6750\u6599\u6a21\u64ec\u8edf\u9ad4 AMS (Amsterdam Modeling Suite) \u5305\u542b ADF, BAND, DFTB, ReaxFF, COSMO-RS 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\u7b49\u6a21\u7d44\uff0c\u5c3a\u5ea6\u5f9e\u91cf\u5b50\u529b\u5b78\u8a08\u7b97\u3001\u5206\u5b50\u52d5\u529b\u5b78\u6a21\u64ec\uff0c\u5230\u71b1\u529b\u5b78\u6027\u8cea\u9810\u6e2c\u3002\u9664\u4e86\u589e\u5f37\u65e2\u6709\u6a21\u7d44\uff0c\u65b0\u589e\u7684\u81ea\u52d5\u5316\u641c\u5c0b\u53cd\u61c9\u8def\u5f91\u662f\u4e00\u5927\u7279\u9ede\u3002\" \/>\r\n<meta property=\"og:url\" content=\"https:\/\/www.sunrise.tw\/?page_id=285\" \/>\r\n<meta property=\"og:site_name\" content=\"Sunrise\" \/>\r\n<meta property=\"article:modified_time\" content=\"2022-04-28T07:18:35+00:00\" \/>\r\n<meta property=\"og:image\" content=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2020\/11\/project01.jpg\" \/>\r\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\r\n<meta name=\"twitter:label1\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data1\" content=\"3 \u5206\u9418\" \/>\r\n<script type=\"application\/ld+json\" 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